N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 451581
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: C(=O)(c1c(nccc1)NC)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CNc1ncccc1C(=O)NC1CN(C(=O)C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-21-18-16(6-3-8-22-18)19(26)23-15-11-17(25)24(12-15)9-7-13-4-2-5-14(20)10-13/h2-6,8,10,15H,7,9,11-12H2,1H3,(H,21,22)(H,23,26)
• InChIKey: CETRJIXBRCDHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)pyridine-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.341973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1869373
• LogD (pH = 7.4): 2.4042592
• Log P: 2.407952
• 摩尔折射率: 102.6567 cm^3
• 极化性: 38.26041 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6